Gaussian 09 GINC-KIMIK2125 CBGUSER 000036937 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:4,7,9,10,8,5,6,11,12,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:23OONCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s5;s6;s1s9;s2s10s11;s4;s4;s7;s7;s8;s8;s3;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7856.inp" -scrdir="/scratch/" chk=000036937.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 22 12 23 7 8 19 5 7 13 14 6 9 8 10 15 16 17 18 11 20 12 21 12 1.3622 0.9726 1.3622 0.9726 1.4623 1.4676 1.0196 1.5074 1.5299 1.0975 1.0965 1.4064 1.4006 1.509 1.4013 1.0955 1.0975 1.0972 1.0959 1.3947 1.0878 1.3948 1.0877 1.3932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 11 12 7 7 8 5 5 5 7 7 13 4 4 6 5 5 8 3 3 3 4 4 15 3 3 3 6 6 17 5 5 11 6 6 12 1 1 9 2 2 10 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 23 8 19 19 7 13 14 13 14 14 6 9 9 8 10 10 4 15 16 15 16 16 6 17 18 17 18 18 11 20 20 12 21 21 9 12 12 10 11 11 109.0448 109.0415 110.4957 109.5605 109.0241 112.6115 108.0909 109.8666 109.5347 108.8244 107.7986 120.1872 120.0804 119.6732 120.4861 119.5051 119.942 110.2302 109.457 110.2453 109.1459 110.7453 106.9468 113.6111 109.7018 107.7133 108.6859 109.2681 107.6981 120.3221 119.5461 120.1318 120.3733 119.5279 120.0988 119.4028 120.5496 120.0477 119.4298 120.5121 120.058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 22 22 23 23 8 8 8 19 19 19 7 7 7 19 19 19 7 7 13 13 14 14 5 5 5 13 13 13 14 14 14 4 4 9 9 4 4 6 6 5 5 5 10 10 10 5 5 8 8 5 5 20 20 6 6 21 21 1 1 9 9 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 9 12 10 11 4 15 16 4 15 16 6 17 18 6 17 18 6 9 6 9 6 9 3 15 16 3 15 16 3 15 16 8 10 8 10 11 20 11 20 3 17 18 3 17 18 12 21 12 21 1 12 1 12 2 11 2 11 2 10 2 10 0.0132 179.968 -0.0791 -179.9812 -65.5438 174.3966 57.023 174.3157 54.2561 -63.1175 50.6064 -71.2586 171.7828 171.0682 49.2032 -67.7554 -17.9273 164.8807 103.2117 -73.9803 -139.4039 43.4041 48.1367 168.3838 -74.1358 -72.1747 48.0724 165.5528 170.2042 -69.5488 47.9316 3.9962 -178.9768 -178.8003 -1.7734 178.466 -1.5501 1.2596 -178.7566 -19.8786 102.5492 -140.1806 163.1075 -74.4648 42.8054 1.3059 -178.6807 178.3493 -1.6374 179.6972 -0.2578 -0.2865 179.7585 179.7904 -0.307 -0.223 179.6795 -0.2764 179.8221 179.678 -0.2235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 136 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4242 LenP2D= 15070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.31D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00446 0.00904 0.01051 0.01316 0.01597 0.01746 0.02113 0.02115 0.02120 0.02165 0.02169 0.02187 0.02191 0.02193 0.03393 0.04614 0.04970 0.05566 0.06231 0.06839 0.07880 0.08826 0.09200 0.09390 0.09715 0.11897 0.12265 0.15998 0.16001 0.16150 0.16808 0.18062 0.19136 0.23170 0.23914 0.24527 0.24708 0.24991 0.25005 0.28465 0.29444 0.30631 0.32514 0.33919 0.33981 0.34068 0.34123 0.34177 0.34475 0.34903 0.35074 0.35607 0.40577 0.41843 0.43308 0.44332 0.46040 0.46638 0.47842 0.52161 0.52500 0.52846 0.53677 RFO step: Lambda=-4.50625884D-07. 1 2 3 0.00162000 0.00000283 0.00000000 0.00000470 0.00000410 0.00000410 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.65548 1.87035 2.65565 1.87032 2.79411 2.78869 1.93977 2.88112 2.91352 2.09339 2.09328 2.67738 2.68078 2.88418 2.67784 2.08779 2.11567 2.12102 2.09185 2.66233 2.07775 2.66221 2.07818 2.68829 1.91851 1.91929 1.97175 1.97576 1.96277 1.94291 1.91022 1.92509 1.88939 1.92056 1.87400 2.11111 2.09857 2.07344 2.11659 2.08193 2.08421 1.89230 1.89866 1.96490 1.92221 1.90719 1.87862 1.94195 1.96395 1.89587 1.88217 1.91397 1.86408 2.12806 2.07720 2.07793 2.12515 2.08143 2.07659 2.15642 2.04748 2.07928 2.15655 2.04813 2.07850 0.01278 -3.13188 -0.00091 3.13808 -1.18852 3.00429 0.92363 2.83826 0.74788 -1.33278 0.86777 -1.24674 2.97629 3.13082 1.01631 -1.04384 -0.33844 2.81614 1.74950 -1.37911 -2.47562 0.67895 0.86939 2.94497 -1.27805 -1.23087 0.84471 2.90488 3.00918 -1.19843 0.86174 0.04352 -3.13088 -3.11087 -0.00209 3.12714 -0.01585 -0.00174 3.13845 -0.28530 1.87640 -2.38316 2.88914 -1.23234 0.79128 0.00546 3.14109 3.11487 -0.03269 3.14078 0.00230 0.00059 -3.13789 3.13404 -0.00490 -0.00160 -3.14054 0.00640 -3.13768 -3.13811 0.00099 -0.00012 -0.00002 -0.00012 -0.00002 -0.00015 -0.00006 0.00002 0.00000 0.00003 0.00002 0.00002 0.00011 -0.00010 0.00002 -0.00007 0.00003 0.00007 0.00004 0.00004 0.00015 0.00002 0.00014 0.00003 -0.00004 0.00006 0.00005 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00008 0.00007 0.00001 0.00003 -0.00003 0.00000 0.00004 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00001 -0.00005 0.00005 0.00002 -0.00006 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00039 -0.00028 -0.00040 -0.00028 -0.00056 -0.00051 -0.00030 0.00017 -0.00002 -0.00003 -0.00007 0.00008 0.00007 0.00008 0.00000 0.00004 0.00010 0.00004 0.00007 0.00042 -0.00005 0.00040 -0.00004 -0.00034 0.00053 0.00057 0.00091 0.00064 0.00052 -0.00001 -0.00013 0.00005 0.00003 -0.00018 0.00026 -0.00011 0.00011 -0.00001 0.00005 -0.00005 0.00001 0.00047 0.00025 0.00021 -0.00038 -0.00007 -0.00049 0.00052 0.00025 0.00021 -0.00029 -0.00049 -0.00025 0.00003 -0.00017 0.00013 0.00007 -0.00021 0.00015 -0.00025 0.00029 -0.00004 -0.00029 0.00029 0.00000 0.00046 0.00028 0.00014 0.00006 0.00156 0.00161 0.00193 -0.00064 -0.00060 -0.00028 -0.00231 -0.00248 -0.00246 -0.00005 -0.00023 -0.00021 -0.00070 -0.00058 -0.00076 -0.00064 -0.00049 -0.00038 -0.00006 0.00030 -0.00057 0.00009 0.00044 -0.00042 -0.00014 0.00022 -0.00065 -0.00005 -0.00006 -0.00016 -0.00017 -0.00006 0.00002 0.00005 0.00013 0.00166 0.00210 0.00139 0.00166 0.00211 0.00140 0.00008 0.00034 0.00008 0.00034 -0.00004 0.00015 -0.00012 0.00007 0.00004 0.00012 -0.00022 -0.00014 0.00002 -0.00006 -0.00016 -0.00023 0.00000 0.00015 0.00000 0.00014 -0.00041 -0.00017 0.00009 -0.00020 0.00013 0.00005 0.00008 0.00015 -0.00029 0.00012 -0.00016 0.00007 0.00012 0.00009 0.00007 0.00000 0.00007 0.00001 0.00009 0.00011 0.00005 -0.00002 0.00056 0.00020 0.00004 -0.00012 0.00011 -0.00005 0.00020 -0.00004 -0.00009 -0.00023 0.00022 0.00002 0.00032 -0.00015 -0.00016 0.00009 -0.00044 0.00045 -0.00001 -0.00011 0.00003 0.00010 0.00025 -0.00046 0.00018 0.00007 -0.00013 0.00015 0.00023 -0.00037 0.00018 0.00027 -0.00045 0.00016 -0.00005 -0.00011 0.00018 -0.00008 -0.00010 0.00011 0.00066 -0.00006 0.00049 0.00048 0.00070 0.00069 -0.00026 -0.00004 -0.00005 -0.00188 -0.00235 -0.00204 -0.00106 -0.00153 -0.00122 -0.00060 -0.00132 -0.00035 -0.00107 -0.00043 -0.00114 0.00070 0.00021 0.00017 0.00051 0.00001 -0.00003 0.00053 0.00003 -0.00001 -0.00073 -0.00007 -0.00003 0.00064 0.00023 0.00033 -0.00046 -0.00037 0.00205 0.00255 0.00252 0.00139 0.00188 0.00186 -0.00027 -0.00030 0.00039 0.00037 0.00047 -0.00010 0.00037 -0.00019 0.00027 -0.00029 0.00029 -0.00027 -0.00059 -0.00006 -0.00006 0.00047 -0.00039 -0.00013 -0.00040 -0.00014 -0.00097 -0.00068 -0.00021 -0.00003 0.00011 0.00003 0.00000 0.00024 -0.00022 0.00020 -0.00016 0.00010 0.00022 0.00013 0.00015 0.00043 0.00002 0.00041 0.00005 -0.00023 0.00058 0.00055 0.00148 0.00087 0.00058 -0.00014 -0.00001 0.00000 0.00023 -0.00022 0.00016 -0.00033 0.00033 0.00001 0.00037 -0.00020 -0.00015 0.00055 -0.00020 0.00066 -0.00039 -0.00018 -0.00047 0.00060 0.00050 -0.00025 -0.00011 -0.00042 -0.00038 0.00018 0.00006 -0.00024 0.00025 0.00005 -0.00030 -0.00009 0.00024 -0.00014 -0.00011 0.00021 -0.00010 0.00057 0.00094 0.00008 0.00055 0.00205 0.00231 0.00262 -0.00089 -0.00063 -0.00033 -0.00419 -0.00483 -0.00449 -0.00112 -0.00177 -0.00143 -0.00130 -0.00190 -0.00111 -0.00171 -0.00092 -0.00152 0.00064 0.00051 -0.00040 0.00059 0.00046 -0.00045 0.00039 0.00026 -0.00065 -0.00078 -0.00012 -0.00019 0.00047 0.00017 0.00035 -0.00041 -0.00023 0.00371 0.00465 0.00391 0.00305 0.00399 0.00325 -0.00019 0.00004 0.00047 0.00070 0.00043 0.00006 0.00025 -0.00012 0.00031 -0.00017 0.00008 -0.00040 -0.00056 -0.00011 -0.00022 0.00023 2.65509 1.87022 2.65525 1.87018 2.79314 2.78800 1.93956 2.88109 2.91363 2.09342 2.09328 2.67761 2.68056 2.88438 2.67768 2.08789 2.11589 2.12116 2.09200 2.66276 2.07777 2.66262 2.07824 2.68805 1.91909 1.91985 1.97323 1.97663 1.96335 1.94278 1.91020 1.92509 1.88962 1.92034 1.87416 2.11078 2.09890 2.07345 2.11695 2.08173 2.08406 1.89284 1.89846 1.96556 1.92182 1.90701 1.87816 1.94255 1.96444 1.89562 1.88206 1.91355 1.86370 2.12824 2.07726 2.07769 2.12540 2.08148 2.07629 2.15633 2.04772 2.07913 2.15644 2.04834 2.07841 0.01335 -3.13094 -0.00083 3.13863 -1.18647 3.00660 0.92625 2.83736 0.74725 -1.33310 0.86359 -1.25157 2.97180 3.12970 1.01455 -1.04527 -0.33974 2.81424 1.74839 -1.38082 -2.47654 0.67743 0.87003 2.94547 -1.27845 -1.23028 0.84516 2.90443 3.00957 -1.19817 0.86109 0.04274 -3.13100 -3.11106 -0.00161 3.12731 -0.01550 -0.00216 3.13821 -0.28159 1.88105 -2.37925 2.89219 -1.22835 0.79453 0.00528 3.14113 3.11534 -0.03199 3.14121 0.00236 0.00084 -3.13801 3.13435 -0.00507 -0.00152 -3.14095 0.00583 -3.13779 -3.13833 0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000039 0.007949 0.001620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.538267e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 22 12 23 7 8 19 5 7 13 14 6 9 8 10 15 16 17 18 11 20 12 21 12 1.4052 0.9897 1.4053 0.9897 1.4786 1.4757 1.0265 1.5246 1.5418 1.1078 1.1077 1.4168 1.4186 1.5262 1.4171 1.1048 1.1196 1.1224 1.107 1.4088 1.0995 1.4088 1.0997 1.4226 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 11 12 7 7 8 5 5 5 7 7 13 4 4 6 5 5 8 3 3 3 4 4 15 3 3 3 6 6 17 5 5 11 6 6 12 1 1 9 2 2 10 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 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-0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 22 22 23 23 8 8 8 19 19 19 7 7 7 19 19 19 7 7 13 13 14 14 5 5 5 13 13 13 14 14 14 4 4 9 9 4 4 6 6 5 5 5 10 10 10 5 5 8 8 5 5 20 20 6 6 21 21 1 1 9 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 12 12 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 9 12 10 11 4 15 16 4 15 16 6 17 18 6 17 18 6 9 6 9 6 9 3 15 16 3 15 16 3 15 16 8 10 8 10 11 20 11 20 3 17 18 3 17 18 12 21 12 21 1 12 1 12 2 11 2 11 2 10 2 0.7322 -179.4433 -0.0521 179.7987 -68.097 172.1332 52.9203 162.6203 42.8505 -76.3625 49.7196 -71.433 170.5291 179.3831 58.2304 -59.8075 -19.3911 161.3528 100.2387 -79.0174 -141.8428 38.9011 49.8123 168.7341 -73.2268 -70.5237 48.398 166.4372 172.4133 -68.6649 49.3742 2.4934 -179.3861 -178.24 -0.1195 179.1721 -0.9083 -0.0999 179.8197 -16.3466 107.51 -136.545 165.5353 -70.6081 45.3369 0.3131 179.9711 178.4689 -1.8731 179.9534 0.1319 0.0338 -179.7877 179.5675 -0.2808 -0.0915 -179.9398 0.3666 -179.7757 -179.8007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:4,7,9,10,8,5,6,11,12,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:23OONCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s5;s6;s1s9;s2s10s11;s4;s4;s7;s7;s8;s8;s3;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.777233 0.000000 6.413704 6.117387 0.000000 4.900017 5.668729 2.454822 0.000000 3.662779 4.161573 2.847731 1.507449 0.000000 4.163342 3.664117 2.490958 2.526310 1.406357 0.000000 6.160754 6.421894 1.462335 1.529875 2.527114 2.839212 0.000000 5.671958 4.900522 1.467585 2.931308 2.531444 1.508997 2.407300 0.000000 2.380398 3.662556 4.238750 2.520056 1.400633 2.426914 3.820381 3.813956 0.000000 3.663048 2.380816 3.771798 3.809340 2.425424 1.401306 4.231035 2.520235 2.790145 0.000000 1.362245 2.392447 5.090855 3.804185 2.424724 2.801152 4.939340 4.309748 1.394670 2.415159 0.000000 2.392902 1.362235 4.904116 4.306525 2.799397 2.426028 5.103513 3.805464 2.414935 1.394784 1.393187 0.000000 5.165886 6.083224 2.802817 1.097508 2.122360 3.110620 2.160535 3.492145 2.891939 4.325227 4.167333 4.747234 0.000000 4.982093 6.138425 3.387519 1.096476 2.144310 3.337460 2.150654 3.838801 2.717247 4.507197 4.071876 4.799330 1.772701 0.000000 7.028636 7.461444 2.099009 2.154078 3.453068 3.885328 1.095517 3.356179 4.651494 5.285496 5.866769 6.128922 2.408449 2.535451 0.000000 6.355958 6.526988 2.110354 2.175875 2.906891 3.103079 1.097479 2.638116 4.119862 4.383441 5.151820 5.258624 3.066454 2.422183 1.762250 0.000000 6.093880 5.177970 2.107913 3.488007 3.117990 2.131138 2.748481 1.097181 4.334020 2.903781 4.758256 4.179325 4.253437 4.194702 3.693859 2.524373 0.000000 6.130857 4.967215 2.081677 3.841924 3.338027 2.137609 3.338649 1.095867 4.505064 2.703065 4.791713 4.059235 4.204610 4.826358 4.163579 3.667162 1.770812 0.000000 7.383722 6.917851 1.019579 3.342144 3.827053 3.354820 2.043605 2.041776 5.225958 4.539836 6.047436 5.764211 3.682893 4.165321 2.352324 2.419951 2.324462 2.410024 0.000000 2.621084 4.545334 4.860796 2.716469 2.155835 3.410981 4.185308 4.685240 1.087769 3.877902 2.156726 3.401349 2.920308 2.561259 4.835807 4.508044 5.200115 5.437121 5.841612 0.000000 4.545510 2.621129 4.121373 4.680447 3.409854 2.156209 4.837099 2.714879 3.877853 1.087725 3.401261 2.156441 5.193136 5.436968 5.882290 4.927461 2.931783 2.542881 4.712895 4.965616 0.000000 0.972619 3.735371 6.607158 4.787038 3.778185 4.568599 6.168799 6.055035 2.382737 4.329841 1.914778 3.192534 4.978943 4.702934 6.936803 6.392044 6.504409 6.613786 7.597373 2.192524 5.297574 0.000000 3.735409 0.972616 6.114918 6.051368 4.567097 3.779442 6.603204 4.786674 4.329556 2.383268 3.192217 1.914730 6.494962 6.619089 7.661619 6.677713 4.991023 4.686141 6.818071 5.297533 2.192739 4.683496 0.000000 2.0478041 0.6309177 0.4903953 -9.91725 -9.91361 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1.53877 1.74130 1.74858 22.29188 22.52815 22.57448 22.61649 22.63251 22.68568 22.72412 22.72729 22.82517 31.51338 41.53025 41.54016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78368 -18.78361 -13.97744 -9.95680 -9.95640 -9.91725 -9.91361 -9.90136 -9.90035 -9.89824 -9.89647 -9.89067 -0.99183 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13223 0.85949 0.94727 0.88198 1.14416 1.02186 1.31863 0.36922 0.20306 0.52181 1.13223 0.85949 0.94732 0.88189 1.14541 1.01982 1.31940 0.37058 0.20118 0.52200 1.15938 0.83094 0.83883 0.76476 0.92158 0.91863 1.20543 0.10822 0.07357 0.44950 1.17420 0.81415 0.72540 0.62471 0.86953 0.90158 0.93166 0.07859 0.17615 0.20681 1.17432 0.81390 0.75072 0.38701 0.91027 0.91248 0.78861 -0.10293 -0.17549 0.20044 1.17430 0.81387 0.75161 0.38477 0.90587 0.91476 0.79603 -0.11033 -0.14801 0.19969 1.17428 0.81423 0.73107 0.62485 0.92305 0.82681 0.90280 0.18795 0.07293 0.19985 1.17424 0.81416 0.73048 0.65555 0.84096 0.89888 0.93431 0.11935 0.17549 0.21637 1.17425 0.81402 0.74094 0.55545 0.91986 0.92188 0.82520 0.13354 0.21964 0.29165 1.17425 0.81403 0.74010 0.55961 0.91929 0.92282 0.82606 0.13465 0.21978 0.29339 1.17429 0.81395 0.77162 0.26403 0.82917 0.91262 0.85107 0.03338 -0.05436 0.19561 1.17429 0.81396 0.77159 0.26299 0.83033 0.91029 0.85336 0.03353 -0.04994 0.19550 0.51441 0.24871 0.51699 0.27639 0.52116 0.25455 0.52170 0.28521 0.52012 0.27924 0.52015 0.24393 0.51496 0.22276 0.51897 0.25283 0.51912 0.25573 0.49428 0.15218 0.49441 0.15234 2.7123 0.1934 -1.2420 2.9894 -76.6748 -51.8937 -75.2428 1.1914 -4.1332 -1.2106 -8.7377 16.0434 -7.3057 1.1914 -4.1332 -1.2106 60.1262 3.2796 0.6994 -34.1114 4.9855 -11.2678 -9.4638 -1.0331 1.9249 -1.2332 -2112.5890 -568.0913 -108.8095 32.1399 -26.3205 9.9724 2.6253 1.1388 -0.9080 -340.4395 -380.2915 -138.9042 -9.7506 4.8673 -2.4885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:4,7,9,10,8,5,6,11,12,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:23OONCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s5;s6;s1s9;s2s10s11;s4;s4;s7;s7;s8;s8;s3;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.712974 0.000000 6.501457 6.222026 0.000000 5.031734 5.780306 2.450294 0.000000 3.776198 4.256302 2.825661 1.524623 0.000000 4.250885 3.773458 2.478079 2.560107 1.416807 0.000000 6.271263 6.532460 1.478580 1.541770 2.531965 2.857545 0.000000 5.775759 5.021172 1.475709 2.993883 2.565485 1.526240 2.463158 0.000000 2.479508 3.705351 4.238496 2.552522 1.418606 2.440550 3.839060 3.854265 0.000000 3.704536 2.479620 3.782306 3.852958 2.445316 1.417051 4.262536 2.542031 2.793396 0.000000 1.405220 2.415678 5.121605 3.861074 2.472094 2.846596 4.983844 4.372144 1.408845 2.440717 0.000000 2.415129 1.405309 4.936620 4.376373 2.851941 2.468683 5.156517 3.852769 2.441325 1.408783 1.422580 0.000000 5.363676 6.224094 2.764268 1.107775 2.162469 3.145588 2.161983 3.521087 2.984354 4.380422 4.276166 4.850067 0.000000 5.095277 6.240103 3.413251 1.107714 2.173320 3.390904 2.185079 3.936265 2.735234 4.563717 4.112369 4.869457 1.785206 0.000000 7.175931 7.590043 2.111606 2.184112 3.480729 3.914763 1.104809 3.400754 4.702898 5.329580 5.939128 6.203147 2.425344 2.582852 0.000000 6.401145 6.594105 2.170456 2.184031 2.889148 3.107527 1.119564 2.719083 4.089595 4.390123 5.143006 5.268152 3.079798 2.452735 1.795427 0.000000 6.184237 5.258380 2.169464 3.612768 3.189905 2.153796 2.862429 1.122397 4.393924 2.893828 4.814752 4.197425 4.344056 4.370161 3.794811 2.669751 0.000000 6.227329 5.105404 2.108677 3.890614 3.365201 2.166037 3.400156 1.106960 4.540511 2.744766 4.856676 4.114193 4.206867 4.908441 4.209768 3.769266 1.789838 0.000000 7.505583 7.069989 1.026481 3.358825 3.844557 3.388856 2.106134 2.094923 5.260371 4.597301 6.116833 5.838680 3.601646 4.237412 2.355698 2.616923 2.493819 2.435957 0.000000 2.727621 4.581200 4.867999 2.742931 2.175871 3.434205 4.204084 4.737674 1.099497 3.892887 2.167572 3.435377 3.025773 2.551480 4.892147 4.472018 5.280915 5.482493 5.876959 0.000000 4.579960 2.726521 4.142785 4.734729 3.439247 2.177311 4.880541 2.729586 3.893121 1.099728 3.434625 2.166870 5.246593 5.511463 5.931538 4.957746 2.892563 2.583413 4.781570 4.992612 0.000000 0.989745 3.696628 6.754008 4.975004 3.944473 4.706508 6.339504 6.218625 2.532941 4.413013 1.975366 3.248501 5.238743 4.864506 7.148665 6.494735 6.666521 6.763164 7.776038 2.355829 5.374604 0.000000 3.696699 0.989728 6.284984 6.221302 4.712585 3.943471 6.778418 4.963039 4.414200 2.533849 3.249242 1.975952 6.682715 6.783680 7.851241 6.816865 5.114701 4.883300 7.038175 5.376028 2.355316 4.675969 0.000000 2.0343916 0.6083298 0.4763770 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4231 LenP2D= 14969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.64D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.789599951879 -553.846747444436 -0.057147492557 -553.995854927677 -0.149107483241 -554.005369253874 -0.009514326197 -554.012581819147 -0.007212565273 -554.013846901214 -0.001265082068 -554.013881100506 -0.000034199292 -554.013885237772 -0.000004137266 -554.013727196333 0.000158041440 -554.013727261657 -0.000000065324 -554.013727440371 -0.000000178714 -554.013727536729 -0.000000096358 -554.013727545760 -0.000000009031 -554.013727545838 -0.000000000078 -554.013727545854 -0.000000000015 -554.013727545859 -0.000000000005 -554.013727546 16 5.521550287164e+02 -2.685440507827e+03 8.834762317792e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 4160749568 MDV= 4109121712 LenX= 4109121712 LenY= 4109101107 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06709188e+00 7.60704440e-02 -4.88637903e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.035657643 0.002935114 -0.000029874 -0.035671342 -0.002108233 0.000051288 -0.001460022 -0.002104312 0.008838564 0.001669872 0.000262456 -0.002070736 0.007494471 -0.001359984 0.002051360 0.007340480 0.000134435 -0.001998963 0.002914930 -0.007677898 0.004456686 0.000177088 0.004995663 0.007167699 0.008988133 0.007207032 -0.001043967 0.010929916 -0.006157344 0.000718966 0.012693804 -0.010534224 0.000525152 0.013142940 0.009947995 -0.000850071 0.003836678 -0.002838316 0.005466097 -0.000015027 -0.006859355 -0.002946037 0.005837704 -0.002451825 0.002169458 -0.002814005 -0.002556402 -0.015235251 -0.001990729 0.007039060 -0.014257793 -0.001106647 0.006852183 0.002616367 0.008616184 0.005036534 0.004010550 -0.000791057 -0.007584205 -0.000048843 -0.001048842 0.007780643 0.000279619 -0.001583076 -0.014795730 0.000463292 -0.001503809 0.014836712 -0.000333564 0.035671342 0.008647997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.025050056027 -554.025097349770 -0.000047293744 -554.025093548020 0.000003801750 -554.025100364933 -0.000006816913 -554.025100526683 -0.000000161750 -554.025100560912 -0.000000034229 -554.025100563058 -0.000000002146 -554.025100563118 -0.000000000060 -554.025100563154 -0.000000000036 -554.025100563142 0.000000000012 -554.025100563 10 5.513579071084e+02 -2.666049285472e+03 8.743782171528e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 4160749568 MDV= 4109121712 LenX= 4109121712 LenY= 4109101107 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785205 -18.784899 -13.980068 -9.961085 -9.960657 -9.924480 -9.919973 -9.906504 -9.906125 -9.903023 -9.901556 -9.894597 -0.971141 -0.955143 -0.829420 -0.770602 -0.702478 -0.685169 -0.655493 -0.600607 -0.563259 -0.556138 -0.512708 -0.488942 -0.464741 -0.456641 -0.412835 -0.407252 -0.394660 -0.390317 -0.377234 -0.364988 -0.351476 -0.339858 -0.332100 -0.312497 -0.304985 -0.301000 -0.293549 -0.278697 -0.260748 -0.205589 -0.173619 -0.166176 -0.030540 -0.012281 0.027040 0.045748 0.064680 0.086079 0.103236 0.104126 0.110687 0.119794 0.142656 0.144384 0.156907 0.170152 0.175533 0.183580 0.186038 0.204705 0.209983 0.222280 0.226429 0.244878 0.256884 0.276672 0.277683 0.300211 0.307952 0.320264 0.325519 0.334668 0.347661 0.362800 0.366659 0.371216 0.391738 0.396143 0.407019 0.414060 0.421192 0.425161 0.432415 0.439480 0.450872 0.483911 0.487358 0.510792 0.536491 0.544010 0.552826 0.583774 0.600792 0.645160 0.648860 0.662834 0.680682 0.718662 0.733982 0.750215 0.774384 0.781293 0.812733 0.850693 0.855140 0.903634 0.913693 0.925293 0.942691 0.967864 0.991740 1.010449 1.042578 1.073939 1.082262 1.101473 1.113116 1.122968 1.143744 1.162198 1.218219 1.297049 1.312038 1.381291 1.431328 1.493621 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3.163699 3.089946 2.369946 2.534762 2.471337 2.426518 2.390064 2.335082 2.626306 2.365553 2.598939 2.759749 2.610558 3.055537 2.953321 2.790210 3.025989 2.999069 2.914834 2.605028 2.789867 3.004405 2.877041 2.681809 2.618035 2.705515 2.754752 2.747082 3.006547 2.790523 2.902940 2.944595 2.912022 3.284857 5.036724 5.125608 57.409808 57.412465 57.404009 57.406364 57.400775 57.392750 57.392712 57.393246 57.386997 80.073052 105.846221 105.844722 5.513579071084D+02 PT645.500S Thu May 4 18:47:35 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.399710 -0.399326 -0.270841 -0.502796 0.340681 0.317443 -0.457828 -0.559772 -0.596445 -0.603999 0.208622 0.204103 0.236885 0.206618 0.224292 0.193092 0.200641 0.235916 0.262281 0.228202 0.225151 0.353536 0.353253 0.00000 -9.92448 -9.91997 -9.90650 -9.90613 -9.90302 -9.90156 -9.89460 -0.97114 -0.95514 -0.82942 -0.77060 -0.70248 -0.68517 -0.65549 -0.60061 -0.56326 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13233 0.85941 0.95142 0.89949 1.10587 1.02349 1.31940 0.36872 0.22034 0.52892 1.13233 0.85941 0.95144 0.89944 1.10764 1.02112 1.31996 0.37025 0.21807 0.52919 1.15934 0.83107 0.83083 0.75541 0.92676 0.92101 1.20048 0.13009 0.09830 0.45752 1.17425 0.81417 0.72468 0.63909 0.86203 0.89335 0.92394 0.08381 0.17003 0.20681 1.17436 0.81393 0.75009 0.41413 0.89991 0.90485 0.78503 -0.09426 -0.19338 0.20114 1.17435 0.81390 0.75117 0.41034 0.89686 0.90783 0.79045 -0.11341 -0.15711 0.20650 1.17434 0.81427 0.72999 0.63824 0.91743 0.81189 0.89498 0.18001 0.06907 0.20384 1.17430 0.81420 0.72856 0.67110 0.82860 0.88757 0.92878 0.11237 0.16485 0.21499 1.17430 0.81406 0.74035 0.55924 0.90596 0.91885 0.81792 0.10988 0.21634 0.29342 1.17429 0.81407 0.73900 0.56170 0.90635 0.91938 0.82048 0.09716 0.21228 0.29378 1.17439 0.81399 0.76851 0.32005 0.81134 0.89704 0.83987 0.02215 -0.02203 0.20736 1.17439 0.81399 0.76855 0.32034 0.81258 0.89518 0.84094 0.02243 -0.01604 0.20682 0.51019 0.25665 0.51265 0.28364 0.51697 0.26651 0.51222 0.29793 0.50988 0.29660 0.51514 0.25524 0.50742 0.22498 0.51388 0.26324 0.51395 0.26712 0.48634 0.16249 0.48645 0.16261 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.409387 -0.408853 -0.310819 -0.492156 0.344205 0.319118 -0.434068 -0.525315 -0.550321 -0.538491 0.167348 0.160825 0.233163 0.203720 0.216524 0.189856 0.193516 0.229616 0.267604 0.222882 0.218930 0.351167 0.350938 0.00000 1.12739335e+00 1.09119746e-01 -3.52930130e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8655 0.2774 -0.8971 3.0155 -74.6213 -51.7629 -75.5113 1.3088 -2.9182 -0.7904 -7.3228 15.5356 -8.2128 1.3088 -2.9182 -0.7904 61.7927 3.8167 2.5552 -36.8942 5.4554 -5.1500 -8.0759 -0.5612 2.7373 0.7234 -2141.2548 -576.7395 -111.3873 37.0404 -7.4394 12.3968 3.8019 3.2383 0.1634 -334.7328 -391.6140 -141.1004 -4.2583 7.0238 -0.5864 0 -554.0251006 6.235E-9 9.134E-5 -5.4443224,11.5503606,-6.1060382,0.9730816,-2.16963,-0.5876468 C01 [X(C9H11N1O2)] 1.1273933 0.1091197 -0.3529301 @ 0.000151893 0.000014774 0.000002865 0.000147968 -0.000018385 -0.000008835 0.000011974 -0.000112140 -0.000108647 0.000010083 0.000036125 -0.000001856 -0.000148859 -0.000231321 0.000074819 -0.000004081 0.000137645 -0.000069595 -0.000082300 0.000218271 0.000149042 0.000054653 -0.000084772 0.000027223 0.000261595 0.000065636 -0.000018740 0.000233755 -0.000058200 0.000005476 -0.000278292 0.000041806 -0.000039467 -0.000266807 -0.000028660 0.000035298 -0.000015611 -0.000011072 0.000022250 0.000013910 -0.000009528 -0.000013313 0.000020903 -0.000017296 0.000029018 0.000026401 -0.000043014 -0.000074062 -0.000006709 0.000068999 -0.000014967 -0.000000570 0.000007719 0.000046605 0.000002321 0.000026118 -0.000034483 -0.000031762 -0.000020035 0.000001126 -0.000037279 0.000026598 -0.000008872 -0.000032171 0.000010213 0.000008294 -0.000031015 -0.000019479 -0.000009178 154.10179999999997 AuxInfo=1/0/N:4,7,9,10,8,5,6,11,12,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:23OONCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s5;s6;s1s9;s2s10s11;s4;s4;s7;s7;s8;s8;s3;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000036937 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:4,7,9,10,8,5,6,11,12,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:23OONCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s5;s6;s1s9;s2s10s11;s4;s4;s7;s7;s8;s8;s3;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1795.inp" -scrdir="/scratch/" chk=000036937-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000279 0.000091 0.017896 0.004604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.768280e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.2880847971 142 332 142 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:4,7,9,10,8,5,6,11,12,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:23OONCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s5;s6;s1s9;s2s10s11;s4;s4;s7;s7;s8;s8;s3;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.712975 0.000000 6.501456 6.222026 0.000000 5.031733 5.780305 2.450293 0.000000 3.776197 4.256301 2.825661 1.524624 0.000000 4.250885 3.773459 2.478079 2.560107 1.416807 0.000000 6.271263 6.532460 1.478580 1.541771 2.531966 2.857545 0.000000 5.775759 5.021172 1.475708 2.993882 2.565485 1.526240 2.463158 0.000000 2.479507 3.705350 4.238496 2.552522 1.418606 2.440550 3.839060 3.854265 0.000000 3.704536 2.479620 3.782306 3.852959 2.445316 1.417052 4.262537 2.542032 2.793396 0.000000 1.405220 2.415677 5.121604 3.861074 2.472094 2.846597 4.983845 4.372145 1.408845 2.440717 0.000000 2.415130 1.405309 4.936620 4.376373 2.851940 2.468684 5.156517 3.852770 2.441325 1.408783 1.422580 0.000000 5.363676 6.224093 2.764267 1.107775 2.162469 3.145588 2.161984 3.521086 2.984353 4.380422 4.276166 4.850066 0.000000 5.095276 6.240102 3.413250 1.107715 2.173321 3.390904 2.185080 3.936265 2.735234 4.563717 4.112369 4.869457 1.785206 0.000000 7.175930 7.590042 2.111606 2.184111 3.480729 3.914763 1.104809 3.400754 4.702897 5.329580 5.939127 6.203147 2.425344 2.582852 0.000000 6.401145 6.594105 2.170456 2.184031 2.889148 3.107527 1.119563 2.719082 4.089594 4.390124 5.143006 5.268152 3.079798 2.452735 1.795427 0.000000 6.184237 5.258380 2.169464 3.612768 3.189905 2.153795 2.862429 1.122397 4.393923 2.893827 4.814752 4.197425 4.344055 4.370161 3.794812 2.669751 0.000000 6.227329 5.105403 2.108677 3.890614 3.365200 2.166036 3.400156 1.106960 4.540510 2.744766 4.856676 4.114193 4.206867 4.908441 4.209768 3.769266 1.789837 0.000000 7.505583 7.069989 1.026482 3.358825 3.844557 3.388855 2.106134 2.094923 5.260371 4.597302 6.116833 5.838680 3.601646 4.237413 2.355699 2.616924 2.493820 2.435957 0.000000 2.727621 4.581200 4.867998 2.742931 2.175871 3.434206 4.204085 4.737675 1.099497 3.892887 2.167572 3.435378 3.025772 2.551480 4.892147 4.472018 5.280915 5.482493 5.876959 0.000000 4.579960 2.726521 4.142785 4.734729 3.439247 2.177311 4.880541 2.729586 3.893121 1.099727 3.434625 2.166870 5.246592 5.511463 5.931538 4.957746 2.892563 2.583413 4.781570 4.992612 0.000000 0.989745 3.696627 6.754007 4.975003 3.944472 4.706509 6.339504 6.218625 2.532941 4.413012 1.975366 3.248501 5.238743 4.864505 7.148665 6.494735 6.666521 6.763163 7.776038 2.355829 5.374604 0.000000 3.696699 0.989729 6.284984 6.221302 4.712585 3.943471 6.778418 4.963039 4.414200 2.533849 3.249242 1.975951 6.682715 6.783680 7.851241 6.816865 5.114701 4.883300 7.038176 5.376028 2.355317 4.675969 0.000000 C9H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:4,7,9,10,8,5,6,11,12,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:23OONCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s5;s6;s1s9;s2s10s11;s4;s4;s7;s7;s8;s8;s3;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0343918 0.6083298 0.4763770 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4231 LenP2D= 14969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.64D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.813284775106 -553.858778835704 -0.045494060598 -554.005788720126 -0.147009884423 -554.015635952052 -0.009847231925 -554.023831066826 -0.008195114774 -554.025148467251 -0.001317400425 -554.025194751449 -0.000046284197 -554.025200134010 -0.000005382561 -554.025100954488 0.000099179522 -554.025100986561 -0.000000032074 -554.025101180454 -0.000000193892 -554.025101254295 -0.000000073841 -554.025101266196 -0.000000011901 -554.025101266325 -0.000000000129 -554.025101266337 -0.000000000012 -554.025101266335 0.000000000001 -554.025101266 16 5.513579086270e+02 -2.666049325225e+03 8.743782305344e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090125. IVT= 81312 IEndB= 81312 NGot= 4160749568 MDV= 4109121476 LenX= 4109121476 LenY= 4109100871 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749192 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 2.92D+02 1.20D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 1.19D+02 2.23D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 4.06D-01 7.07D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 2.04D-04 1.99D-03. 45 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 2.14D-08 1.57D-05. 4 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 2.67D-12 1.41D-07. 1 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 7.54D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 326 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.171 0.853 121.885 -0.267 -0.751 59.341 270.100 1.019 234.583 -3.745 -2.121 95.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT600.300S Thu May 4 18:48:59 2017 -18.78520 -18.78490 -13.98007 -9.96109 -9.96066 -9.92448 -9.91997 -9.90650 -9.90613 -9.90302 -9.90156 -9.89460 -0.97114 -0.95514 -0.82942 -0.77060 -0.70248 -0.68517 -0.65549 -0.60061 -0.56326 -0.55614 -0.51271 -0.48894 -0.46474 -0.45664 -0.41283 -0.40725 -0.39466 -0.39032 -0.37723 -0.36499 -0.35148 -0.33986 -0.33210 -0.31250 -0.30498 -0.30100 -0.29355 -0.27870 -0.26075 -0.20559 -0.17362 -0.16618 -0.03054 -0.01228 0.02704 0.04575 0.06468 0.08608 0.10324 0.10413 0.11069 0.11979 0.14266 0.14438 0.15691 0.17015 0.17553 0.18358 0.18604 0.20470 0.20998 0.22228 0.22643 0.24488 0.25688 0.27667 0.27768 0.30021 0.30795 0.32026 0.32552 0.33466 0.34766 0.36280 0.36666 0.37122 0.39174 0.39614 0.40702 0.41406 0.42119 0.42516 0.43242 0.43948 0.45087 0.48391 0.48736 0.51079 0.53649 0.54401 0.55282 0.58377 0.60079 0.64516 0.64886 0.66283 0.68068 0.71866 0.73398 0.75022 0.77438 0.78129 0.81274 0.85069 0.85514 0.90363 0.91369 0.92529 0.94269 0.96786 0.99174 1.01045 1.04258 1.07394 1.08226 1.10147 1.11312 1.12297 1.14374 1.16220 1.21822 1.29705 1.31204 1.38129 1.43133 1.49362 1.72413 1.74337 22.28529 22.52765 22.56785 22.60564 22.62096 22.67531 22.70739 22.71342 22.80783 31.49963 41.52604 41.52869 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.409386 -0.408852 -0.310809 -0.492144 0.344209 0.319126 -0.434083 -0.525320 -0.550319 -0.538495 0.167337 0.160820 0.233158 0.203717 0.216526 0.189858 0.193519 0.229616 0.267601 0.222883 0.218929 0.351169 0.350939 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.058217 -0.057913 -0.043208 -0.055268 0.344209 0.319126 -0.027698 -0.102185 -0.327437 -0.319566 0.167337 0.160820 0.00000 1.12957682e+00 -1.14365345e-01 3.44142617e-01 1.47170648e+02 8.53186958e-01 1.21885063e+02 -2.67145693e-01 -7.50782835e-01 5.93410606e+01 -17.0095 -10.0453 -0.0008 -0.0006 -0.0001 4.9832 84.9186 100.4259 190.5393 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 84.8165 100.3784 190.5363 235.8967 254.0694 292.2896 308.8166 331.7789 339.8786 379.4831 389.5762 407.4346 433.3186 469.2453 528.6783 577.6580 628.1163 649.6792 707.5974 720.5802 748.1103 793.0395 830.0723 844.5745 902.6045 930.9566 982.3019 990.6919 1064.0404 1074.0098 1136.8977 1141.6832 1160.0405 1182.5587 1197.2842 1204.5497 1237.5616 1251.9783 1283.4160 1299.5650 1315.2451 1335.5374 1379.9723 1406.4355 1420.5662 1442.1307 1447.3674 1465.3798 1476.0054 1526.7606 1618.8772 1628.1273 2820.2398 2860.1992 2974.7402 3004.8928 3029.3798 3044.4294 3092.7918 3097.3942 3472.4237 3574.1242 3577.1732 3.3096 3.6872 2.8828 4.2609 4.4837 5.5933 1.9899 1.1116 1.1703 3.3721 5.3541 4.5999 2.8962 2.3331 3.7275 2.7268 5.2173 3.2960 3.4075 3.4089 2.7932 4.0530 1.4874 1.4460 2.3841 2.2807 2.8462 1.7922 1.9799 2.6753 1.9813 1.4309 2.3641 1.0881 1.4470 1.3604 1.7231 1.2428 1.6111 1.9975 1.7905 1.6419 1.6381 5.0287 4.2944 1.1346 1.2926 1.0933 1.1199 3.3695 7.3360 6.3053 1.0715 1.0714 1.0595 1.0858 1.1001 1.0905 1.0903 1.0910 1.0754 1.0658 1.0662 0.0140 0.0219 0.0617 0.1397 0.1705 0.2815 0.1118 0.0721 0.0797 0.2861 0.4788 0.4499 0.3204 0.3027 0.6138 0.5361 1.2128 0.8197 1.0052 1.0429 0.9211 1.5018 0.6038 0.6077 1.1444 1.1646 1.6181 1.0363 1.3207 1.8182 1.5088 1.0989 1.8744 0.8965 1.2221 1.1630 1.5549 1.1477 1.5635 1.9876 1.8249 1.7255 1.8380 5.8607 5.1059 1.3903 1.5954 1.3833 1.4375 4.6276 11.3277 9.8477 5.0212 5.1639 5.5238 5.7765 5.9483 5.9553 6.1448 6.1671 7.6401 8.0214 8.0383 0.7072 0.2995 6.0136 0.7294 0.9816 18.7623 0.8673 7.8625 199.6605 84.8763 0.4634 6.2307 10.2098 48.1211 11.2619 61.7030 0.7144 48.8947 0.9040 5.8208 24.1881 8.9526 7.7395 36.1857 2.9333 16.6303 7.5339 4.4736 10.8935 99.2579 41.5392 429.5025 12.7016 0.1828 2.4833 1.4883 10.5136 7.8217 6.8072 27.2158 35.0744 17.2740 14.5522 1.9675 31.6322 7.8816 1.5612 3.6735 11.0023 107.2143 17.3422 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